9-(2-methoxyethyl)-1-methyl-4-(1H-pyrrole-2-carbonyl)-1,4,9-triazaspiro[5.6]dodecan-10-one

• ChemBase编号: 618483
• 分子式: C18H28N4O3
• 平均质量: 348.43992
• 单一同位素质量: 348.21614078
• SMILES: N1(C(=O)c2[nH]ccc2)CC2(N(CC1)C)CCN(C(=O)CC2)CCOC
• Canonical SMILES: COCCN1CCC2(CCC1=O)CN(CCN2C)C(=O)c1[nH]ccc1
• InChI: InChI=1S/C18H28N4O3/c1-20-10-11-22(17(24)15-4-3-8-19-15)14-18(20)6-5-16(23)21(9-7-18)12-13-25-2/h3-4,8,19H,5-7,9-14H2,1-2H3
• InChIKey: PUXHHOSBRJOHRO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-(2-methoxyethyl)-1-methyl-4-(1H-pyrrole-2-carbonyl)-1,4,9-triazaspiro[5.6]dodecan-10-one
• IUPAC传统名: 9-(2-methoxyethyl)-1-methyl-4-(1H-pyrrole-2-carbonyl)-1,4,9-triazaspiro[5.6]dodecan-10-one
• 别名: 9-(2-methoxyethyl)-1-methyl-4-(1H-pyrrol-2-ylcarbonyl)-1,4,9-triazaspiro[5.6]dodecan-10-one

理论计算性质

JChem

• Acid pKa: 13.756313
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.5184567
• LogD (pH = 7.4): -0.8373876
• Log P: -0.4126951
• 摩尔折射率: 96.2705 cm^3
• 极化性: 36.81006 Å^3
• 极化表面积: 68.88 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -1.12
• LOG S: -2.09
• 极化表面积: 68.88 Å^2
• 可自由旋转的化学键: 4